Molecule card · MolClass #44165

24788412

24788412: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24788412Mitochondrial Fusion · compound_name
MolClass ID: 44165
InChIKey: VHPKSXBBZWUYIL-UHFFFAOYSA-N
Canonical SMILES: Cc5nn(C)c(C)c5(Nc1ccc(cc1[N+](=O)[O-])N3C(=O)C4C2C=CC(C2)C4(C3(=O)))
Standard InChI: InChI=1S/C21H21N5O4/c1-10-19(11(2)24(3)23-10)22-15-7-6-14(9-16(15)26(29)30)25-20(27)17-12-4-5-13(8-12)18(17)21(25)28/h4-7,9,12-13,17-18,22H,8H2,1-3H3
Stored Murcko scaffold: n1cc(c[nH]1)Nc2ccc(cc2)N3[CH]C4C5C=CC(C5)C4[CH]3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 407.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.984; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24788412